From owner-chemistry@ccl.net Thu Nov 20 19:21:01 2014 From: "Christos Garoufalis garoufal%gmail.com" To: CCL Subject: CCL:G: MOPAC cube file ..? Message-Id: <-50768-141120162316-31806-zObqYkGma+9CT/zTLZeCTQ..server.ccl.net> X-Original-From: Christos Garoufalis Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Thu, 20 Nov 2014 23:22:36 +0200 MIME-Version: 1.0 Sent to CCL by: Christos Garoufalis [garoufal###gmail.com] Hi Doug, the *.aux file contains the eigenvectors, density matrix hessian etc. (not the volumetric data). However the file format is easily read by gabedit (http://gabedit.sourceforge.net/ ) which is free and can create/visualize/save all the the volumetric data you need. So it is just a matter of a few seconds to create cube the files you want. Christos On 20-Nov-14 7:53 PM, Douglas Houston DouglasR.Houston,ed.ac.uk wrote: > > Sent to CCL by: Douglas Houston [DouglasR.Houston^ed.ac.uk] > Thanks Chris & Christos. > > The AUX file idea tallies with what James Stewart suggested was the > best format (because "The output files are liable to be changed at any > time, this makes them unsuitable for use by other software"). > > However Jimmy was unable to tell me if the AUX format contained (an > equivalent to) the volumetric data used in cube files. > > Presumably if the conversion occurs without error then it must? > > cheers, > Doug > > > > Quoting "Christos Garoufalis garoufal .. physics.upatras.gr" > on Wed, 19 Nov 2014 14:04:57 -0500: > >> >> Sent to CCL by: "Christos Garoufalis" [garoufal_-_physics.upatras.gr] >> If you run the mopac calculation with the "AUX" keyword >> it will produce a *.aux file. >> This file can be read by gabedit and converted to cube. >> >> >> >> >>> "Douglas Houston DouglasR.Houston#ed.ac.uk" wrote: >>> >>> Sent to CCL by: Douglas Houston [DouglasR.Houston-x-ed.ac.uk] >>> Hi all, >>> >>> Can anyone tell me if there is a way to convert from any of the output >>> formats that MOPAC2012 can write to GAUSSIAN cube file format? >>> >>> Failing that, would it be possible to send me an example cube file for >>> something simple like e.g. ethane? >>> >>> cheers, >>> Doug >>> >>> _____________________________________________________ >>> Dr. Douglas R. Houston >>> Lecturer >>> Institute of Structural and Molecular Biology >>> Room 3.23, Michael Swann Building >>> King's Buildings >>> University of Edinburgh >>> Edinburgh, EH9 3JR, UK >>> Tel. 0131 650 7358 >>> http://tinyurl.com/douglasrhouston >>> >>> -- >>> The University of Edinburgh is a charitable body, registered in >>> Scotland, with registration number SC005336.> >> >> >> > > > > > _____________________________________________________ > Dr. Douglas R. Houston > Lecturer > Institute of Structural and Molecular Biology > Room 3.23, Michael Swann Building > King's Buildings > University of Edinburgh > Edinburgh, EH9 3JR, UK > Tel. 0131 650 7358 > http://tinyurl.com/douglasrhouston >